CID 456519

86632-68-0

Structural Information

Molecular Formula
C25H26N4O10
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](C2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)N)OC4=CC=C(C=C4)O
InChI
InChI=1S/C25H26N4O10/c26-16(11-12-1-5-14(6-2-12)38-15-7-3-13(30)4-8-15)22(34)28-18(24(35)36)21-19(32)20(33)23(39-21)29-10-9-17(31)27-25(29)37/h1-10,16,18-21,23,30,32-33H,11,26H2,(H,28,34)(H,35,36)(H,27,31,37)/t16-,18-,19-,20+,21?,23+/m0/s1
InChIKey
PCGZLHJGOAQSFE-DFSHTBJVSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoyl]amino]-2-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

542.1649 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.17218 218.5
[M+Na]+ 565.15412 219.4
[M-H]- 541.15762 223.5
[M+NH4]+ 560.19872 215.5
[M+K]+ 581.12806 218.9
[M+H-H2O]+ 525.16216 208.1
[M+HCOO]- 587.16310 228.1
[M+CH3COO]- 601.17875 246.9
[M+Na-2H]- 563.13957 239.7
[M]+ 542.16435 243.9
[M]- 542.16545 243.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.